[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone

C23H30N4O5 — CID 108545155

IUPAC[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C23H30N4O5/c1-4-30-19-14-17(15-20(31-5-2)21(19)32-6-3)22(28)26-10-7-11-27(13-12-26)23(29)18-16-24-8-9-25-18/h8-9,14-16H,4-7,10-13H2,1-3H3
InChIKeyFOIXLFYXRNOZGF-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.66
Rot. Bonds8

About [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone

[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 108545155) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID108545155
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C23H30N4O5/c1-4-30-19-14-17(15-20(31-5-2)21(19)32-6-3)22(28)26-10-7-11-27(13-12-26)23(29)18-16-24-8-9-25-18/h8-9,14-16H,4-7,10-13H2,1-3H3
InChIKeyFOIXLFYXRNOZGF-UHFFFAOYSA-N
XLogP2.66
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-triethoxy-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]benzamide
CID 108550660
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544633
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
CID 108534384
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030

Frequently Asked Questions

What is the IUPAC name of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 108545155) is [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc(OCC)c1OCC.
What is the InChIKey of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is FOIXLFYXRNOZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-4-30-19-14-17(15-20(31-5-2)21(19)32-6-3)22(28)26-10-7-11-27(13-12-26)23(29)18-16-24-8-9-25-18/h8-9,14-16H,4-7,10-13H2,1-3H3.
What are the key properties of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 442.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 108545155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).